On the dissociation dynamics of the benzyl chloride radical anion. An ab initio dynamic reaction coordinate analysis study
作者： C. Fontanesi , P. Baraldi , M. Marcaccio
DOI: 10.1016/S0166-1280(00)00863-0
关键词:
摘要: Abstract The dynamics of the dissociation benzyl chloride radical anion to a and was studied theoretically. To this end two different conformations were examined: one featuring 90° angle between Cl–C bond aromatic ring (conformation S), other with moiety lying coplanar E). potential-energy (PE) surface shows existence conical intersection when as function C–Cl length rotation around C(sp 2 )–C(sp 3 ) bond. Information on process obtained using dynamic reaction coordinate (DRC) algorithm for tracing paths. DRC method qualitative difference in mechanism conformers. lifetime conformation E depends amount kinetic energy assigned internal rotational mode motion, whereas that S does not.
elsevier.com
sci-hub.se 参考文章(26)
Claudio Fontanesi, Theoretical study of the dissociative process of the 4-chlorotoluene radical anion Journal of Molecular Structure-theochem. ,vol. 392, pp. 87- 94 ,(1997) , 10.1016/S0166-1280(97)90379-1
Juan Bertran, Iluminada Gallardo, Miquel Moreno, Jean Michel Saveant, Dissociative electron transfer. Ab initio study of the carbon-halogen bond reductive cleavage in methyl and perfluoromethyl halides. Role of the solvent Journal of the American Chemical Society. ,vol. 114, pp. 9576- 9583 ,(1992) , 10.1021/JA00050A042
Takashi Kawamura, Hiroaki Katayama, Tokio Yamabe, An electron-spin resonance study of Rh2(O2CCH3) 4(H2O)2+: evidence of πRhRh ODD electron orbital Chemical Physics Letters. ,vol. 130, pp. 20- 23 ,(1986) , 10.1016/0009-2614(86)80417-1
N.I. Sadova, L.V. Vilkov, L. Hargittai, J. Brunvoll, Electron diffraction study on the molecular structure of benzyl chloride and benzyl bromide in the vapour phase Journal of Molecular Structure. ,vol. 31, pp. 131- 142 ,(1976) , 10.1016/0022-2860(76)80124-X
Maurizio Guerra, On the use of diffuse functions for estimating negative electron affinities with LCAO methods Chemical Physics Letters. ,vol. 167, pp. 315- 319 ,(1990) , 10.1016/0009-2614(90)87174-P
G. Distefano, A. Modelli, M. Guerra, D. Jones, S. Rossini, Hyperconjugative interactions in benzyls studied by means of ionization energy and electron affinity measurements. Journal of Molecular Structure. ,vol. 174, pp. 177- 182 ,(1988) , 10.1016/0022-2860(88)80154-6
Christopher W. Murray, Nicholas C. Handy, Comparison and assessment of different forms of open shell perturbation theory Journal of Chemical Physics. ,vol. 97, pp. 6509- 6516 ,(1992) , 10.1063/1.463680
Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery, General atomic and molecular electronic structure system Journal of Computational Chemistry. ,vol. 14, pp. 1347- 1363 ,(1993) , 10.1002/JCC.540141112
J. C. Steelhammer, W. E. Wentworth, Correlation of Electron Beam and Thermal Electron Attachment Studies for Some Chloro, Bromo, Iodo Aromatic Compounds The Journal of Chemical Physics. ,vol. 51, pp. 1802- 1814 ,(1969) , 10.1063/1.1672262
Rois Benassi, Claudio Bertarini, Ferdinando Taddei, The dissociative nature of the radical anion of benzyl chloride. A theoretical MO ab initio approach Chemical Physics Letters. ,vol. 257, pp. 633- 638 ,(1996) , 10.1016/0009-2614(96)00593-3